M.I BABALOLA

In this work, the structural, mechanical, vibrational and electronic properties perovskite materials are investigated in detail using spin-polarized DFT, using the Ultra Soft Pseudopotential (USPP) method in the Quantum Espresso (QE) software package, the total energy was calculated and the lattice constants optimized using the Perdew-Burke-Ernzerhof (PBE) formulation of the eneralized Gradient Approximation (GGA). In excellent agreement with previously published theoretical values, the study produced optimized equilibrium lattice parameters, band structures, elastic constants, and elastic moduli. Additionally, the Density of States (DOS) and band structures were analyzed in order to comprehensively study the electrical characteristics. The findings support the efficacy of the computational techniques used and offer a thorough understanding of the structural, mechanical, and electrical properties of perovskites. These discoveries add to the growing corpus of information on perovskite materials and provide insightful information for upcoming studies and technological uses

In my work the mechanical, structural, vibration, and electronic properties of knbo3 perovskite using density functional theory (DFT). the aim of this research is to provide understanding of its characteristics and potential applications in felToelectlic devices.
In agreement with previously published theoretical values, Phonon dispersion analysis was conducted to assess the dynamical stability and vibrational behaviour of the crystal. In addition, the electronic band structure and density of states (DOS) were anaIyzed to understand the nature of its bonding and band gap. This work gave explanation to the computational techniques used and offer a rigid understanding of the structural, mechanical, and electrical properties of K
Nb03 perovskite.